Chlorine in PDB 5m4v: X-Ray Structure of the Mambaquaretin-1, A Selective Antagonist of the Vasopressin Type 2 Receptor

The structure of X-Ray Structure of the Mambaquaretin-1, A Selective Antagonist of the Vasopressin Type 2 Receptor, PDB code: 5m4v was solved by E.A.Stura, L.Vera, J.Ciolek, G.Mourier, N.Gilles, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.14 / 1.06
Space group	P 4 21 2
Cell size a, b, c (Å), α, β, γ (°)	63.840, 63.840, 32.960, 90.00, 90.00, 90.00
R / Rfree (%)	13.1 / 15.6

The binding sites of Chlorine atom in the X-Ray Structure of the Mambaquaretin-1, A Selective Antagonist of the Vasopressin Type 2 Receptor (pdb code 5m4v). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the X-Ray Structure of the Mambaquaretin-1, A Selective Antagonist of the Vasopressin Type 2 Receptor, PDB code: 5m4v:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the X-Ray Structure of the Mambaquaretin-1, A Selective Antagonist of the Vasopressin Type 2 Receptor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of the Mambaquaretin-1, A Selective Antagonist of the Vasopressin Type 2 Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl102 b:13.3 occ:1.00 NE A:ARG52 3.1 12.6 1.0 N A:CYS30 3.3 10.6 1.0 NH1 A:ARG52 3.4 12.7 1.0 CB A:LYS29 3.4 13.8 0.2 CA A:LYS29 3.6 11.8 0.2 CB A:LYS29 3.7 13.3 0.8 CZ A:ARG52 3.7 12.0 1.0 CA A:LYS29 3.7 12.2 0.8 CG A:LYS29 3.9 16.0 0.8 NZ A:LYS29 4.0 16.8 0.2 C A:LYS29 4.0 9.8 0.2 C A:LYS29 4.0 11.5 0.8 CE A:LYS29 4.0 31.2 0.8 CG A:ARG52 4.1 11.6 1.0 CD A:ARG52 4.1 12.6 1.0 O A:CYS30 4.1 11.7 1.0 CB A:CYS30 4.2 11.5 1.0 CA A:CYS30 4.2 10.1 1.0 CD A:LYS29 4.3 20.8 0.2 CG2 A:VAL56 4.3 14.2 1.0 CG A:LYS29 4.5 18.9 0.2 CG1 A:VAL56 4.5 16.7 1.0 CD A:LYS29 4.6 20.0 0.8 C A:CYS30 4.6 10.3 1.0 O A:HOH221 4.8 28.1 1.0 CE A:LYS29 4.9 22.7 0.2 SG A:CYS30 4.9 12.6 1.0 CB A:VAL56 4.9 13.0 1.0 CD1 A:LEU48 4.9 11.9 1.0 O A:ASN28 5.0 15.8 1.0 N A:LYS29 5.0 12.6 0.2

Chlorine binding site 2 out of 3 in the X-Ray Structure of the Mambaquaretin-1, A Selective Antagonist of the Vasopressin Type 2 Receptor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of the Mambaquaretin-1, A Selective Antagonist of the Vasopressin Type 2 Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl103 b:41.2 occ:0.50 OE2 A:GLU49 1.7 29.5 0.3 CD A:GLU49 2.3 23.6 0.3 CG A:GLU49 2.5 14.4 0.3 CD A:ARG53 2.8 27.3 0.5 NH2 A:ARG53 3.1 21.4 0.5 O A:HOH206 3.4 50.2 1.0 CG A:ARG53 3.4 17.8 0.5 NE A:ARG53 3.4 28.7 0.5 CG A:ARG53 3.5 16.7 0.5 OE1 A:GLU49 3.5 28.2 0.3 CD A:ARG53 3.8 17.6 0.5 CB A:GLU49 3.9 16.6 0.7 CB A:GLU49 4.0 11.6 0.3 CZ A:ARG53 4.3 29.1 0.5 CZ A:ARG53 4.3 21.7 0.5 O A:GLU49 4.4 12.7 0.7 NH2 A:ARG53 4.5 36.0 0.5 NE A:ARG53 4.5 20.1 0.5 CG A:GLU49 4.5 20.2 0.7 OE1 A:GLU49 4.5 22.4 0.7 O A:GLU49 4.7 13.1 0.3 C A:GLU49 4.8 13.1 0.7 CA A:GLU49 4.8 11.4 0.3 C A:GLU49 4.8 13.3 0.3 CB A:ARG53 4.8 15.7 0.5 CB A:ARG53 4.9 15.8 0.5 CA A:GLU49 4.9 13.4 0.7 CD A:GLU49 4.9 21.7 0.7

Chlorine binding site 3 out of 3 in the X-Ray Structure of the Mambaquaretin-1, A Selective Antagonist of the Vasopressin Type 2 Receptor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Structure of the Mambaquaretin-1, A Selective Antagonist of the Vasopressin Type 2 Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl103 b:30.9 occ:0.50 OE2 A:GLU49 0.2 10.2 0.7 CD A:GLU49 1.2 21.7 0.7 OE1 A:GLU49 2.1 22.4 0.7 CG A:GLU49 2.4 20.2 0.7 NH2 A:ARG52 3.1 12.8 1.0 O A:HOH211 3.4 44.1 1.0 CB A:GLU49 3.6 16.6 0.7 CD A:ARG52 3.8 12.6 1.0 CA A:GLU49 3.8 13.4 0.7 CA A:GLU49 3.9 11.4 0.3 CB A:GLU49 4.1 11.6 0.3 N A:GLU49 4.2 12.0 0.7 CZ A:ARG52 4.2 12.0 1.0 N A:GLU49 4.2 11.2 0.3 NE A:ARG52 4.4 12.6 1.0 CG A:GLU49 4.4 14.4 0.3 CG A:LEU48 4.6 11.0 1.0 C A:LEU48 4.7 11.3 1.0 NH2 A:ARG53 4.7 21.4 0.5 O A:HOH257 4.8 14.5 1.0 CD2 A:LEU48 4.9 12.0 1.0 O A:LEU48 4.9 11.1 1.0 CG A:ARG52 5.0 11.6 1.0

J.Ciolek, H.Reinfrank, L.Quinton, S.Viengchareun, E.A.Stura, L.Vera, S.Sigismeau, B.Mouillac, H.Orcel, S.Peigneur, J.Tytgat, L.Droctove, F.Beau, J.Nevoux, M.Lombes, G.Mourier, E.De Pauw, D.Servent, C.Mendre, R.Witzgall, N.Gilles. Green Mamba Peptide Targets Type-2 Vasopressin Receptor Against Polycystic Kidney Disease. Proc. Natl. Acad. Sci. V. 114 7154 2017U.S.A..
ISSN: ESSN 1091-6490
PubMed: 28630289
DOI: 10.1073/PNAS.1620454114